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FDA-ZINC03831155

 MMsINC code: MMs01727068
Type: Ionized
Formula: C19H29N2O5S-
SMILES:   S(C(=O)C(NC(=O)C1CCCCC1)C)CC(C(=O)N1CCCC1C(=O)[O-])C
InChI:   InChI=1/C19H30N2O5S/c1-12(17(23)21-10-6-9-15(21)18(24)25)11-27-19(26)13(2)20-16(22)14-7-4-3-5-8-14/h12-15H,3-11H2,1-2H3,(H,20,22)(H,24,25)/p-1/t12-,13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.516 g/mol  logS: -4.28297  SlogP: 0.7082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425737  Sterimol/B1: 2.08228  Sterimol/B2: 5.22606  Sterimol/B3: 5.39474
  Sterimol/B4: 5.6845  Sterimol/L: 20.3283 
 
 Surface and Volume Properties
  Accessible surface: 687.254  Positive charged surface: 460.275  Negative charged surface: 226.98  Volume: 379.75
  Hydrophobic surface: 471.836  Hydrophilic surface: 215.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01727067
FDA-ZINC03831155